Importance of Flexibility in Simulating Gas Diffusion through Metal-Organic Frameworks.
Marie Vernell Parkes , Jeffery A Greathouse , Mark D Allendorf , Hakan Demir
2013
Metal-Organic Frameworks with Metal Catecholates for O2/N2 Separation
Hakan Demir , Samuel J. Stoneburner , WooSeok Jeong , Debmalya Ray
Journal of Physical Chemistry C 123 ( 20) 12935 -12946
6
2019
Computational Screening of Functionalized UiO-66 Materials for Selective Contaminant Removal from Air
Hakan Demir , Krista S. Walton , David S. Sholl
The Journal of Physical Chemistry C 121 ( 37) 20396 -20406
8
2017
Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8
Marie V. Parkes , Hakan Demir , Stephanie L. Teich-McGoldrick , David S. Sholl
Microporous and Mesoporous Materials 194 190 -199
77
2014
Recent developments in first-principles force fields for molecules in nanoporous materials
Hanjun Fang , Hakan Demir , Preeti Kamakoti , David S. Sholl
Journal of Materials Chemistry 2 ( 2) 274 -291
82
2014
Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium
Dong Yang , Mohammad R. Momeni , Hakan Demir , Dale R. Pahls
Faraday Discussions 201 195 -206
37
2017
Cation–Eutectic Transition via Sublattice Melting in CuInP2S6/In4/3P2S6 van der Waals Layered Crystals
Michael A. Susner , Marius Chyasnavichyus , Alexander A. Puretzky , Qian He
ACS Nano 11 ( 7) 7060 -7073
38
2017
High-Tc Layered Ferrielectric Crystals by Coherent Spinodal Decomposition.
Michael A. Susner , Alex Belianinov , Albina Borisevich , Qian He
ACS Nano 9 ( 12) 12365 -12373
56
2015
Selective stress-based microcantilever sensors for enhanced surveillance.
Mark D. Allendorf , Aaron Michael Katzenmeyer , Vitalie Stavilla , Joanne V. Volponi
Sandia National Laboratories
1
2012
Enhancing Technological Applications through Density Functional Theory Modeling of Nanomaterials
Hakan Demir , Lars C. Grabow
ACS Applied Nano Materials 3 ( 7) 6127 -6130
3
2020
Computational screening of metal–organic frameworks for biogas purification
Hakan Demir , Christopher J. Cramer , J. Ilja Siepmann
Molecular Systems Design & Engineering 4 ( 6) 1125 -1135
13
2019
MOF: creating an educational game on nanotechnology through simulation-driven optimization
Tiannan Chen , Xiangyun Lei , Hakan Demir , Christopher J. Cramer
motion in games 39 -48
2016
DFT-based force field development for noble gas adsorption in metal organic frameworks
Hakan Demir , Jeffery A. Greathouse , Chad L. Staiger , John J. Perry IV
Journal of Materials Chemistry 3 ( 46) 23539 -23548
13
2015
Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF 4/CH 4, CH 4/H 2, CH 4/N 2, and N 2/H 2 mixtures
Hakan Demir , Seda Keskin
Molecular Systems Design \& Engineering 7 ( 12) 1707 -1721
2022
MOF membranes for CO2 capture: past, present and future
Hakan Demir , Gokhan Onder Aksu , Hasan Can Gulbalkan , Seda Keskin
Carbon Capture Science \& Technology 2 100026
17
2022
Zr-MOFs for CF 4/CH 4, CH 4/H 2, and CH 4/N 2 separation: towards the goal of discovering stable and effective adsorbents
Hakan Demir , Seda Keskin
Molecular Systems Design \& Engineering 6 ( 8) 627 -642
7
2021
High-Throughput Screening of Metal-Organic Frameworks to Identify Best Materials for Biogas Upgrading
Hakan Demir , Christopher Cramer , Joern Siepmann
2019 AIChE Annual Meeting
2019
Metal-Catecholate Incorporated UiO Type MOFs for Natural Gas Upgrading and Toxic Gas Capture
Hakan Demir , Samuel J Stoneburner , Christopher Cramer , Joern Siepmann
2019 AIChE Annual Meeting
2019
Identifying Best Core MOFs with Open Mg Sites for CO 2/N 2 Separation Using Computational Tools
Hakan Demir , Emmanuel Haldoupis , Konstantinos Vogiatzis , Evgenii Fetisov
2017 AIChE Annual Meeting
2017
Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8.
Stephanie Teich-McGoldrick , Jeffery A Greathouse , Mark D Allendorf , Hakan Demir
Microporous and Mesoporous Materials ( SAND2013-8552J)
2013